GENERAL INFO

Title: 000238442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -635.893520854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8754 2.0521 0.1438 2.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3489 -88.1116 -90.8178 -3.2210 -12.3083 -2.3976

JOB |

Energies

Energy Value Units
SCF Done: -635.893487959 Eh
Zero-point correction 0.290327 Eh
Thermal correction to Energy 0.305480 Eh
Thermal correction to Enthalpy 0.306424 Eh
Thermal correction to Gibbs Free Energy 0.245868 Eh
Sum of electronic and zero-point Energies -635.603161 Eh
Sum of electronic and thermal Energies -635.588008 Eh
Sum of electronic and thermal Enthalpies -635.587064 Eh
Sum of electronic and thermal Free Energies -635.647620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9036 -2.0086 -0.3041 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3644 -87.7956 -91.4319 1.9760 12.4031 -1.9796

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